N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide

C21H30N3O2+ — CID 7554506

IUPACN-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide
SMILESO=C(NC1CCCC1)C1CCN(C(=O)[C@@H]2Cc3ccccc3C[NH2+]2)CC1
InChIInChI=1S/C21H29N3O2/c25-20(23-18-7-3-4-8-18)15-9-11-24(12-10-15)21(26)19-13-16-5-1-2-6-17(16)14-22-19/h1-2,5-6,15,18-19,22H,3-4,7-14H2,(H,23,25)/p+1/t19-/m0/s1
InChIKeyPGBXRSXBQDLSQR-IBGZPJMESA-O
MW356.49 g/mol
LogP0.97
Rot. Bonds3

About N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide

N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide (PubChem CID 7554506) has the molecular formula C21H30N3O2+ and a molecular weight of 356.49 g/mol. Its IUPAC name is N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide
PubChem CID7554506
Molecular FormulaC21H30N3O2+
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC NameN-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide
SMILESO=C(NC1CCCC1)C1CCN(C(=O)[C@@H]2Cc3ccccc3C[NH2+]2)CC1
InChIInChI=1S/C21H29N3O2/c25-20(23-18-7-3-4-8-18)15-9-11-24(12-10-15)21(26)19-13-16-5-1-2-6-17(16)14-22-19/h1-2,5-6,15,18-19,22H,3-4,7-14H2,(H,23,25)/p+1/t19-/m0/s1
InChIKeyPGBXRSXBQDLSQR-IBGZPJMESA-O
XLogP0.97
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-cyclopentyl-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide
CID 40870441
N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide
CID 7619156
(3S)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7583584
cyclopentyl(1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl)methanone
CID 59078557
1-(cyclohexanecarbonyl)-N-cyclopentylpiperidine-4-carboxamide
CID 113002958
1-(2-chlorobenzoyl)-N-cyclopentylpiperidine-4-carboxamide
CID 1072799
N-cyclooctyl-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118805
1-(2-chlorobenzoyl)-N-cyclohexylpiperidine-4-carboxamide
CID 1072829
N-cycloheptyl-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 2300454
N-cyclohexyl-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 84514889
N-cycloheptyl-1-(2-fluorobenzoyl)piperidine-4-carboxamide
CID 17019024
N-(1-benzoylpiperidin-4-yl)cyclopentanecarboxamide
CID 110820191

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide (CID 7554506) is N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide is O=C(NC1CCCC1)C1CCN(C(=O)[C@@H]2Cc3ccccc3C[NH2+]2)CC1.
What is the InChIKey of N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is PGBXRSXBQDLSQR-IBGZPJMESA-O. The full InChI is InChI=1S/C21H29N3O2/c25-20(23-18-7-3-4-8-18)15-9-11-24(12-10-15)21(26)19-13-16-5-1-2-6-17(16)14-22-19/h1-2,5-6,15,18-19,22H,3-4,7-14H2,(H,23,25)/p+1/t19-/m0/s1.
What are the key properties of N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide?
N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 356.49 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 7554506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).